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Electronic-structure methods for materials design

Authors
  • Marzari, Nicola1
  • Ferretti, Andrea2
  • Wolverton, Chris3
  • 1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland , Lausanne (Switzerland)
  • 2 Centro S3, CNR-Istituto Nanoscienze, Modena, Italy , Modena (Italy)
  • 3 Department of Materials Science and Engineering, Northwestern University, Evanston, IL, USA , Evanston (United States)
Type
Published Article
Journal
Nature Materials
Publisher
Springer Nature
Publication Date
May 27, 2021
Volume
20
Issue
6
Pages
736–749
Identifiers
DOI: 10.1038/s41563-021-01013-3
Source
Springer Nature
License
Yellow

Abstract

Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design materials.

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